REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vzj_1_I DATA FIRST_RESID 1 DATA SEQUENCE LLTPPPPPLF PPPFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.003 0.000 1.165 1 L CA 0.000 54.842 54.840 0.002 0.000 0.813 1 L CB 0.000 42.060 42.059 0.003 0.000 0.961 2 L N 0.990 122.214 121.223 0.003 0.000 2.456 2 L HA 0.799 5.138 4.340 -0.002 0.000 0.257 2 L C 0.743 177.615 176.870 0.004 0.000 1.162 2 L CA 0.296 55.138 54.840 0.003 0.000 0.808 2 L CB 0.142 42.203 42.059 0.003 0.000 1.136 2 L HN 0.785 nan 8.230 nan 0.000 0.466 3 T N -1.182 113.375 114.554 0.004 0.000 2.937 3 T HA 0.358 4.707 4.350 -0.002 0.000 0.316 3 T C -1.927 172.777 174.700 0.006 0.000 1.079 3 T CA -0.719 61.384 62.100 0.005 0.000 1.131 3 T CB -0.269 68.602 68.868 0.005 0.000 1.000 3 T HN 0.689 nan 8.240 nan 0.000 0.549 4 P HA 0.239 nan 4.420 nan 0.000 0.271 4 P C -2.206 175.099 177.300 0.009 0.000 1.238 4 P CA -1.040 62.065 63.100 0.007 0.000 0.794 4 P CB -0.632 31.073 31.700 0.008 0.000 0.959 5 P HA 0.111 nan 4.420 nan 0.000 0.271 5 P C -2.145 175.163 177.300 0.013 0.000 1.238 5 P CA -0.764 62.343 63.100 0.011 0.000 0.794 5 P CB -1.214 30.493 31.700 0.011 0.000 0.959 6 P HA 0.119 nan 4.420 nan 0.000 0.270 6 P C -2.223 175.092 177.300 0.024 0.000 1.227 6 P CA -0.840 62.270 63.100 0.018 0.000 0.788 6 P CB -1.143 30.568 31.700 0.019 0.000 0.926 7 P HA 0.117 nan 4.420 nan 0.000 0.269 7 P C -2.105 175.225 177.300 0.050 0.000 1.217 7 P CA -0.828 62.295 63.100 0.039 0.000 0.783 7 P CB -1.159 30.568 31.700 0.045 0.000 0.898 8 P HA 0.008 nan 4.420 nan 0.000 0.264 8 P C -0.014 177.334 177.300 0.080 0.000 1.183 8 P CA -0.221 62.910 63.100 0.052 0.000 0.763 8 P CB 0.312 32.038 31.700 0.043 0.000 0.807 9 L N 4.405 125.667 121.223 0.066 0.000 2.499 9 L HA 0.153 4.492 4.340 -0.002 0.000 0.273 9 L C -0.097 176.846 176.870 0.121 0.000 1.195 9 L CA -0.066 54.828 54.840 0.091 0.000 0.882 9 L CB -0.609 41.483 42.059 0.056 0.000 1.133 9 L HN 0.175 nan 8.230 nan 0.000 0.483 10 F N 7.579 127.539 119.950 0.015 0.000 2.518 10 F HA 0.391 4.918 4.527 -0.001 0.000 0.359 10 F C -1.480 174.334 175.800 0.023 0.000 1.118 10 F CA -1.706 56.306 58.000 0.021 0.000 1.287 10 F CB -0.108 38.908 39.000 0.027 0.000 1.132 10 F HN 0.548 nan 8.300 nan 0.000 0.587 11 P HA 0.137 nan 4.420 nan 0.000 0.271 11 P C -2.601 174.612 177.300 -0.146 0.000 1.218 11 P CA -0.974 61.929 63.100 -0.328 0.000 0.780 11 P CB -0.227 31.229 31.700 -0.406 0.000 0.901 12 P HA 0.106 nan 4.420 nan 0.000 0.267 12 P C -2.126 175.205 177.300 0.052 0.000 1.200 12 P CA -0.820 62.294 63.100 0.023 0.000 0.772 12 P CB -0.814 30.890 31.700 0.007 0.000 0.855 13 P HA 0.175 nan 4.420 nan 0.000 0.268 13 P C -1.264 175.980 177.300 -0.094 0.000 1.204 13 P CA 0.155 63.254 63.100 -0.000 0.000 0.768 13 P CB 0.257 31.883 31.700 -0.122 0.000 0.842 14 F N 6.168 126.003 119.950 -0.193 0.000 2.716 14 F HA 0.510 5.036 4.527 -0.001 0.000 0.354 14 F C -1.104 174.692 175.800 -0.007 0.000 1.168 14 F CA -0.556 57.337 58.000 -0.178 0.000 1.045 14 F CB 0.626 39.593 39.000 -0.054 0.000 1.311 14 F HN 0.363 nan 8.300 nan 0.000 0.477 15 F N 0.000 119.670 119.950 -0.467 0.000 0.000 15 F HA 0.000 4.526 4.527 -0.001 0.000 0.000 15 F CA 0.000 57.797 58.000 -0.339 0.000 0.000 15 F CB 0.000 38.929 39.000 -0.119 0.000 0.000 15 F HN 0.000 nan 8.300 nan 0.000 0.000